N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine

C22H23F5N2 — CID 123405358

IUPACN-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine
SMILESC/C(=N\Cc1cc(C(C)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccccc2)CN1
InChIInChI=1S/C22H23F5N2/c1-14(20-10-17(13-29-20)16-6-4-3-5-7-16)28-12-15-8-18(21(2,23)24)11-19(9-15)22(25,26)27/h3-9,11,17,20,29H,10,12-13H2,1-2H3/b28-14+
InChIKeyXEYPCTYWNZKLLG-CCVNUDIWSA-N
MW410.43 g/mol
LogP5.92
Rot. Bonds5

About N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine

N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine (PubChem CID 123405358) has the molecular formula C22H23F5N2 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine.

Molecular Properties

Compound NameN-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine
PubChem CID123405358
Molecular FormulaC22H23F5N2
Molecular Weight410.43 g/mol
Exact Mass410.18
IUPAC NameN-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine
SMILESC/C(=N\Cc1cc(C(C)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccccc2)CN1
InChIInChI=1S/C22H23F5N2/c1-14(20-10-17(13-29-20)16-6-4-3-5-7-16)28-12-15-8-18(21(2,23)24)11-19(9-15)22(25,26)27/h3-9,11,17,20,29H,10,12-13H2,1-2H3/b28-14+
InChIKeyXEYPCTYWNZKLLG-CCVNUDIWSA-N
XLogP5.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Phenethylamine, N-benzyl-alpha-methyl-m-trifluoromethyl-
CID 3046410
(1S,2S)-(-)-N,N'-Dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethylenediamine
CID 7018190
(1R,2R)-(+)-N,N'-Dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethylenediamine
CID 2724996
Phenethylamine, alpha-methyl-N-(m-(trifluoromethyl)benzyl)-, hydrochloride, (+)-
CID 201367
Phenethylamine, alpha-methyl-N-(3-phenylallyl)-m-trifluoromethyl-
CID 6447326
(S)-N-[(S)-alpha-Methylbenzyl]-3,5-bis(trifluoromethyl)-alpha-methylbenzenemethanamine
CID 11256960
(S)-N-[(S)-alpha-Methylbenzyl]-3-(trifluoromethyl)-alpha-methylbenzenemethanamine
CID 28423231
Pyrrolidine, 2-[bis[3,5-bis(trifluoromethyl)phenyl]methyl]-, hydrochloride (1:1), (2S)-
CID 71310354
(R)-2-{Bis[3,5-bis(trifluoromethyl)phenyl]methyl}pyrrolidine hydrochloride
CID 71310395
(2~{R})-2-[(~{S})-(3-methylphenyl)-phenyl-methyl]pyrrolidine
CID 133084127
(1R,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 14342385
alpha-Methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenemethanamine
CID 43177971

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine?
The IUPAC name of N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine (CID 123405358) is N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine.
What is the SMILES notation for N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine?
The canonical SMILES for N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine is C/C(=N\Cc1cc(C(C)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccccc2)CN1.
What is the InChIKey of N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine?
The InChIKey is XEYPCTYWNZKLLG-CCVNUDIWSA-N. The full InChI is InChI=1S/C22H23F5N2/c1-14(20-10-17(13-29-20)16-6-4-3-5-7-16)28-12-15-8-18(21(2,23)24)11-19(9-15)22(25,26)27/h3-9,11,17,20,29H,10,12-13H2,1-2H3/b28-14+.
What are the key properties of N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine?
N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine has a molecular weight of 410.43 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine is sourced from PubChem (CID 123405358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).